1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 782041
• Molecular Formular: C20H24FN3O
• Molecular Mass: 341.4224632
• Monoisotopic Mass: 341.19034062
• SMILES: N1(C(=O)CCc2ccncc2)CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C20H24FN3O/c21-19-5-2-18(3-6-19)16-23-12-1-13-24(15-14-23)20(25)7-4-17-8-10-22-11-9-17/h2-3,5-6,8-11H,1,4,7,12-16H2
• InChIKey: LCCZUUTYSSCUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(pyridin-4-yl)propan-1-one
• Synonyms: 1-(4-fluorobenzyl)-4-[3-(4-pyridinyl)propanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27496737
• LogD (pH = 7.4): 1.9670308
• Log P: 2.2525542
• Molar Refractivity: 97.1698 cm^3
• Polarizability: 37.24865 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -2.33
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5